9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile

C55H38N4 — CID 162775792

About 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile

9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile (PubChem CID 162775792) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
• PubChem CID: 162775792
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2ccc(-c3cccc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c3)cc2-c2ccc(C#N)cc21
• InChI: InChI=1S/C55H38N4/c1-55(2)50-30-28-46(34-49(50)48-29-19-36(35-56)31-51(48)55)45-17-9-15-43(32-45)40-22-26-42(27-23-40)53-57-52(41-24-20-39(21-25-41)37-11-5-3-6-12-37)58-54(59-53)47-18-10-16-44(33-47)38-13-7-4-8-14-38/h3-34H,1-2H3
• InChIKey: BCGDEOGAHMKTRW-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile (CID 162775792) is 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile is CC1(C)c2ccc(-c3cccc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c3)cc2-c2ccc(C#N)cc21.

What is the InChIKey of 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile?

The InChIKey is BCGDEOGAHMKTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)50-30-28-46(34-49(50)48-29-19-36(35-56)31-51(48)55)45-17-9-15-43(32-45)40-22-26-42(27-23-40)53-57-52(41-24-20-39(21-25-41)37-11-5-3-6-12-37)58-54(59-53)47-18-10-16-44(33-47)38-13-7-4-8-14-38/h3-34H,1-2H3.

What are the key properties of 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile?

9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile has a molecular weight of 754.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 162775792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).